(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C24H15N3O4BrF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C24H15N3O4BrF3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cc(cc1)Br)c1OCc1ccccc1 |
| InChI | InChI=1S/C24H15BrF3N3O4/c25-18-6-9-22(35-14-15-4-2-1-3-5-15)16(11-18)10-17(13-29)23(32)30-21-8-7-19(31(33)34)12-20(21)24(26,27)28/h1-12H,14H2,(H,30,32) |
| InChIK | ODJCIRRWUHYJFK-UHFFFAOYSA-N |
| TotalMolweight | 546.298 |
| Molweight | 546.298 |
| MonoisotopicMass | 545.019802 |
| CLogP | 4.9883 |
| CLogS | -7.183 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 363.93 |
| Relative PSA | 0.21565 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -16.003 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
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